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4-(3,3,3-Trifluoro-1-propen-2-yl)benzonitrile
C=C(c1ccc(cc1)C#N)C(F)(F)F
InChI=1S/C10H6F3N/c1-7(10(11,12)13)9-4-2-8(6-14)3-5-9/h2-5H,1H2
YMCLDFVIIXBKHP-UHFFFAOYSA-N
CSID:12930273, http://www.chemspider.com/Chemical-Structure.12930273.html (accessed 08:13, May 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.22 (Adapted Stein & Brown method) Melting Pt (deg C): 20.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0814 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 30.38 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.951E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -1.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4403 Biowin2 (Non-Linear Model) : 0.3065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1681 (months ) Biowin4 (Primary Survey Model) : 3.2237 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2946 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3073 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 10.2 Pa (0.0767 mm Hg) Log Koa (Koawin est ): 5.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-007 Octanol/air (Koa) model: 4.57E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-005 Mackay model : 2.35E-005 Octanol/air (Koa) model: 3.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3877 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.259 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2136 Log Koc: 3.330 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.922 (BCF = 83.53) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 0.00033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.924 hours Half-Life from Model Lake : 160.5 hours (6.689 days) Removal In Wastewater Treatment: Total removal: 22.15 percent Total biodegradation: 0.15 percent Total sludge adsorption: 10.10 percent Total to Air: 11.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.273 4.35 1000 Water 9.71 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.649 1.3e+004 0 Persistence Time: 1.22e+003 hr
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